Comprehensive Guide to Gaussian 16 Revision C.01: Features, Enhancements, and Performance
For those investigating solvation effects, Revision C.01 integrates the EOMCC solvation interaction models of Caricato, accessible via the SCRF=PTED keyword. The SMD (Solvation Model based on Density) continuum solvation model also works reliably with all density functional theory calculations.
Here are the key features and changes introduced in Gaussian 16 Rev C.01: gaussian 16 revision c.01
Gaussian 16 Revision C.01 retains the full breadth of advanced quantum mechanics methods characteristic of the suite: Molecular Mechanics & Semi-Empirical Methods
Common in tight angles. Use Opt=Cartesian instead of the default redundant internal coordinates to bypass the coordinate system crash. Comprehensive Guide to Gaussian 16 Revision C
Refined instruction sets that allow the software to process larger chunks of data simultaneously, which is particularly noticeable in large molecule DFT calculations. 2. Expanded Functional and Basis Set Support
In this article, we explore the key updates in Revision C.01, why they matter for your research, and how to maximize the software’s potential. 1. Optimized Performance for Modern CPUs Use Opt=Cartesian instead of the default redundant internal
Revision C.01 also introduces the restrained electrostatic potential (RESP) constraint for computing potential-derived charges. This is a particularly valuable feature for force field development and molecular dynamics simulations. The keyword can be used as Pop=(MK,Resp=N) , where the parameter N applies a weight of N x 10-6 Hartrees to the squared charges. Furthermore, new keywords Pop=SaveHirshfeld and Pop=SaveCM5 allow users to save Hirshfeld and CM5 charges directly as MM charges for use in subsequent calculations, significantly streamlining workflows that mix QM and MM methods.